1-({5-[(4,4-difluoropiperidin-1-yl)methyl]-2,4-dimethylphenyl}methyl)-4-methylpiperazine

• ChemBase编号: 535847
• 分子式: C20H31F2N3
• 平均质量: 351.4770464
• 单一同位素质量: 351.24860445
• SMILES: C1(CCN(Cc2cc(c(cc2C)C)CN2CCN(CC2)C)CC1)(F)F
• Canonical SMILES: CN1CCN(CC1)Cc1cc(CN2CCC(CC2)(F)F)c(cc1C)C
• InChI: InChI=1S/C20H31F2N3/c1-16-12-17(2)19(15-25-10-8-23(3)9-11-25)13-18(16)14-24-6-4-20(21,22)5-7-24/h12-13H,4-11,14-15H2,1-3H3
• InChIKey: SHNHDCGSADTAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(4,4-difluoropiperidin-1-yl)methyl]-2,4-dimethylphenyl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[(4,4-difluoropiperidin-1-yl)methyl]-2,4-dimethylphenyl}methyl)-4-methylpiperazine
• 别名: 1-{5-[(4,4-difluoropiperidin-1-yl)methyl]-2,4-dimethylbenzyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6622176
• LogD (pH = 7.4): 1.8287194
• Log P: 3.7997258
• 摩尔折射率: 100.8785 cm^3
• 极化性: 38.438484 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.78
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4